2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

C32H35F3N6O4 — CID 71234120

IUPAC2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc(N2CCN(c3ccccc3C(F)(F)F)CC2)c(NC(=O)c2coc(C3CC3)n2)c1
InChIInChI=1S/C32H35F3N6O4/c33-32(34,35)23-5-1-2-6-26(23)39-15-17-40(18-16-39)27-11-10-22(29(43)36-12-4-14-41-13-3-7-28(41)42)19-24(27)37-30(44)25-20-45-31(38-25)21-8-9-21/h1-2,5-6,10-11,19-21H,3-4,7-9,12-18H2,(H,36,43)(H,37,44)
InChIKeyWYLZHPLJOPBGFH-UHFFFAOYSA-N
MW624.66 g/mol
LogP4.89
Rot. Bonds10

About 2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 71234120) has the molecular formula C32H35F3N6O4 and a molecular weight of 624.66 g/mol. Its IUPAC name is 2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID71234120
Molecular FormulaC32H35F3N6O4
Molecular Weight624.66 g/mol
Exact Mass624.27
IUPAC Name2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc(N2CCN(c3ccccc3C(F)(F)F)CC2)c(NC(=O)c2coc(C3CC3)n2)c1
InChIInChI=1S/C32H35F3N6O4/c33-32(34,35)23-5-1-2-6-26(23)39-15-17-40(18-16-39)27-11-10-22(29(43)36-12-4-14-41-13-3-7-28(41)42)19-24(27)37-30(44)25-20-45-31(38-25)21-8-9-21/h1-2,5-6,10-11,19-21H,3-4,7-9,12-18H2,(H,36,43)(H,37,44)
InChIKeyWYLZHPLJOPBGFH-UHFFFAOYSA-N
XLogP4.89
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.66
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (CID 71234120) is 2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is O=C(NCCCN1CCCC1=O)c1ccc(N2CCN(c3ccccc3C(F)(F)F)CC2)c(NC(=O)c2coc(C3CC3)n2)c1.
What is the InChIKey of 2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is WYLZHPLJOPBGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O4/c33-32(34,35)23-5-1-2-6-26(23)39-15-17-40(18-16-39)27-11-10-22(29(43)36-12-4-14-41-13-3-7-28(41)42)19-24(27)37-30(44)25-20-45-31(38-25)21-8-9-21/h1-2,5-6,10-11,19-21H,3-4,7-9,12-18H2,(H,36,43)(H,37,44).
What are the key properties of 2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 624.66 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 71234120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).